MMsINC Database Search


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MMsINC code: MMs01169411

Type: Neutral
Formula: C₂₃H₃₀N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)C(C)C)Cc1cc(OC)ccc1

InChI:

InChI=1/C23H30N4O3/c1-16(2)23(28)27-8-7-20-19(15-27)22(26-9-11-30-12-10-26)25-21(24-20)14-17-5-4-6-18(13-17)29-3/h4-6,13,16H,7-12,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.393 kcal/mol

Physical Properties
Molecular Weight: 410.518 g/mol	logS: -3.29085	SlogP: 2.71964	Reactive groups: 0

Topological Properties
Globularity: 0.101752	Sterimol/B1: 2.30056	Sterimol/B2: 4.13869	Sterimol/B3: 6.1371
Sterimol/B4: 8.43761	Sterimol/L: 18.2753

Surface and Volume Properties
Accessible surface: 714.745	Positive charged surface: 553.08	Negative charged surface: 161.665	Volume: 406
Hydrophobic surface: 599.473	Hydrophilic surface: 115.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.