MMsINC Database Search


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MMsINC code: MMs01185254

Type: Neutral
Formula: C₂₀H₃₀N₄O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)CC(C)C)NCCC

InChI:

InChI=1/C20H30N4O/c1-5-10-22-20(25)24(13-16(2)3)15-19-21-11-12-23(19)14-18-9-7-6-8-17(18)4/h6-9,11-12,16H,5,10,13-15H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7709 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -3.09784	SlogP: 4.35022	Reactive groups: 0

Topological Properties
Globularity: 0.0846799	Sterimol/B1: 3.63364	Sterimol/B2: 3.82843	Sterimol/B3: 4.73245
Sterimol/B4: 7.16094	Sterimol/L: 17.6643

Surface and Volume Properties
Accessible surface: 627.964	Positive charged surface: 430.663	Negative charged surface: 197.301	Volume: 365.25
Hydrophobic surface: 508.393	Hydrophilic surface: 119.571

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.