MMsINC Database Search


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MMsINC code: MMs01184831

Type: Neutral
Formula: C₂₀H₂₈N₄O

SMILES:

O=C(N(CC1CC1)Cc1nccn1Cc1cc(ccc1C)C)NCC

InChI:

InChI=1/C20H28N4O/c1-4-21-20(25)24(12-17-7-8-17)14-19-22-9-10-23(19)13-18-11-15(2)5-6-16(18)3/h5-6,9-11,17H,4,7-8,12-14H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8994 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -3.26795	SlogP: 4.02254	Reactive groups: 0

Topological Properties
Globularity: 0.124588	Sterimol/B1: 4.2561	Sterimol/B2: 4.27141	Sterimol/B3: 5.58533
Sterimol/B4: 6.07249	Sterimol/L: 16.4941

Surface and Volume Properties
Accessible surface: 622.5	Positive charged surface: 438.103	Negative charged surface: 184.396	Volume: 360.5
Hydrophobic surface: 496.116	Hydrophilic surface: 126.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.