MMsINC Database Search


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MMsINC code: MMs00796072

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1ccc(cc1C)C

InChI:

InChI=1/C18H21N3O/c1-14-6-7-16(15(2)13-14)18(22)21-11-9-20(10-12-21)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.442 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.29657	SlogP: 2.66084	Reactive groups: 0

Topological Properties
Globularity: 0.10538	Sterimol/B1: 2.69793	Sterimol/B2: 3.41834	Sterimol/B3: 4.60014
Sterimol/B4: 6.28332	Sterimol/L: 16.6442

Surface and Volume Properties
Accessible surface: 549.955	Positive charged surface: 383.177	Negative charged surface: 166.778	Volume: 301.5
Hydrophobic surface: 504.351	Hydrophilic surface: 45.604

Pharmacophoric Properties
Hydrogen bond donors: 0	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.