MMsINC Database Search


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MMsINC code: MMs01185328

Type: Neutral
Formula: C₂₁H₃₂N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1C)C)CC(C)C)NC(C)C

InChI:

InChI=1/C21H32N4O/c1-15(2)12-25(21(26)23-16(3)4)14-20-22-9-10-24(20)13-19-11-17(5)7-8-18(19)6/h7-11,15-16H,12-14H2,1-6H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6679 kcal/mol

Physical Properties
Molecular Weight: 356.514 g/mol	logS: -3.6972	SlogP: 4.65704	Reactive groups: 0

Topological Properties
Globularity: 0.213911	Sterimol/B1: 2.46068	Sterimol/B2: 2.54646	Sterimol/B3: 8.41226
Sterimol/B4: 8.43626	Sterimol/L: 14.686

Surface and Volume Properties
Accessible surface: 646.28	Positive charged surface: 445.956	Negative charged surface: 200.324	Volume: 382.875
Hydrophobic surface: 529.412	Hydrophilic surface: 116.868

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.