MMsINC Database Search


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MMsINC code: MMs02649890

Type: Neutral
Formula: C₁₉H₃₁N₃

SMILES:

N(C)(C1CCN(CC1)Cc1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C19H31N3/c1-20-12-8-18(9-13-20)21(2)19-10-14-22(15-11-19)16-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9635 kcal/mol

Physical Properties
Molecular Weight: 301.478 g/mol	logS: -2.15687	SlogP: 2.9434	Reactive groups: 0

Topological Properties
Globularity: 0.0815123	Sterimol/B1: 3.03254	Sterimol/B2: 3.20131	Sterimol/B3: 4.40982
Sterimol/B4: 6.82625	Sterimol/L: 16.6947

Surface and Volume Properties
Accessible surface: 578.95	Positive charged surface: 478.155	Negative charged surface: 100.795	Volume: 331.625
Hydrophobic surface: 567.903	Hydrophilic surface: 11.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02649891
PUBCHEM-ZINC00280041