MMsINC Database Search


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MMsINC code: MMs01254969

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCC1CCCCC1)CCC

InChI:

InChI=1/C19H25N3O2/c1-2-12-22-19(24)16-11-7-6-10-15(16)17(21-22)18(23)20-13-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4701 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -4.96138	SlogP: 2.953	Reactive groups: 0

Topological Properties
Globularity: 0.0486514	Sterimol/B1: 1.97199	Sterimol/B2: 2.63548	Sterimol/B3: 4.07735
Sterimol/B4: 10.9878	Sterimol/L: 15.8089

Surface and Volume Properties
Accessible surface: 607.675	Positive charged surface: 431.205	Negative charged surface: 176.469	Volume: 329
Hydrophobic surface: 510.68	Hydrophilic surface: 96.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.