MMsINC Database Search


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MMsINC code: MMs01194646

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1cc(N)ccc1N(C)C)CC

InChI:

InChI=1/C20H27N3O/c1-5-20(24)23(15(2)16-9-7-6-8-10-16)14-17-13-18(21)11-12-19(17)22(3)4/h6-13,15H,5,14,21H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.846 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -3.37755	SlogP: 4.1965	Reactive groups: 0

Topological Properties
Globularity: 0.160169	Sterimol/B1: 2.05533	Sterimol/B2: 2.78078	Sterimol/B3: 4.78836
Sterimol/B4: 8.98176	Sterimol/L: 14.6758

Surface and Volume Properties
Accessible surface: 569.93	Positive charged surface: 397.064	Negative charged surface: 172.866	Volume: 340.25
Hydrophobic surface: 452.333	Hydrophilic surface: 117.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.