MMsINC Database Search


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MMsINC code: MMs01185043

Type: Neutral
Formula: C₂₀H₃₀N₄O

SMILES:

O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC)NC(C)C

InChI:

InChI=1/C20H30N4O/c1-7-23(20(25)22-14(2)3)13-19-21-8-9-24(19)12-18-16(5)10-15(4)11-17(18)6/h8-11,14H,7,12-13H2,1-6H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9623 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -3.76758	SlogP: 4.32936	Reactive groups: 0

Topological Properties
Globularity: 0.120468	Sterimol/B1: 2.41812	Sterimol/B2: 2.56623	Sterimol/B3: 6.31559
Sterimol/B4: 7.10185	Sterimol/L: 17.9314

Surface and Volume Properties
Accessible surface: 628.767	Positive charged surface: 441.169	Negative charged surface: 187.598	Volume: 367
Hydrophobic surface: 517.937	Hydrophilic surface: 110.83

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.