MMsINC Database Search


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MMsINC code: MMs01185044

Type: Neutral
Formula: C₂₀H₃₀N₄O

SMILES:

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

InChI:

InChI=1/C20H30N4O/c1-6-8-22-20(25)23(7-2)14-19-21-9-10-24(19)13-18-16(4)11-15(3)12-17(18)5/h9-12H,6-8,13-14H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0902 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -3.64214	SlogP: 4.33096	Reactive groups: 0

Topological Properties
Globularity: 0.118807	Sterimol/B1: 2.02256	Sterimol/B2: 4.2015	Sterimol/B3: 4.70536
Sterimol/B4: 9.2788	Sterimol/L: 15.2939

Surface and Volume Properties
Accessible surface: 639.648	Positive charged surface: 461.306	Negative charged surface: 178.342	Volume: 367.125
Hydrophobic surface: 543.691	Hydrophilic surface: 95.957

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.