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ENAMINE-ZINC03178850

MMsINC code: MMs01296831

Type: Neutral
Formula: C₂₃H₃₀N₄O₂

SMILES:

OC(=O)c1ccccc1Nc1nc(ncc1)N(C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C23H30N4O2/c28-22(29)19-13-7-8-14-20(19)25-21-15-16-24-23(26-21)27(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h7-8,13-18H,1-6,9-12H2,(H,28,29)(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8852 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -5.66015	SlogP: 5.3902	Reactive groups: 0

Topological Properties
Globularity: 0.163768	Sterimol/B1: 3.58802	Sterimol/B2: 3.85027	Sterimol/B3: 5.76829
Sterimol/B4: 8.29085	Sterimol/L: 15.8829

Surface and Volume Properties
Accessible surface: 653.878	Positive charged surface: 485.76	Negative charged surface: 168.118	Volume: 393.625
Hydrophobic surface: 562.236	Hydrophilic surface: 91.642

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01296832
ENAMINE-ZINC03178850