MMsINC Database Search


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MMsINC code: MMs02701298

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C1N=C(Nc2ccc(cc2)C)C=C2N1CCC1=C2CCCC1

InChI:

InChI=1/C19H21N3O/c1-13-6-8-15(9-7-13)20-18-12-17-16-5-3-2-4-14(16)10-11-22(17)19(23)21-18/h6-9,12H,2-5,10-11H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9651 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.81074	SlogP: 4.39922	Reactive groups: 0

Topological Properties
Globularity: 0.0279595	Sterimol/B1: 2.9993	Sterimol/B2: 3.31977	Sterimol/B3: 4.43121
Sterimol/B4: 4.80211	Sterimol/L: 17.3663

Surface and Volume Properties
Accessible surface: 556.757	Positive charged surface: 384.989	Negative charged surface: 171.768	Volume: 307
Hydrophobic surface: 479.216	Hydrophilic surface: 77.541

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.