MMsINC Database Search


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MMsINC code: MMs02644256

Type: Neutral
Formula: C₁₈H₂₁ClN₂

SMILES:

Clc1ccc(N2CCN(CC2)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H21ClN2/c1-15-2-4-16(5-3-15)14-20-10-12-21(13-11-20)18-8-6-17(19)7-9-18/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.599 kcal/mol

Physical Properties
Molecular Weight: 300.833 g/mol	logS: -4.33513	SlogP: 4.23702	Reactive groups: 0

Topological Properties
Globularity: 0.0822699	Sterimol/B1: 2.66144	Sterimol/B2: 2.85399	Sterimol/B3: 4.47179
Sterimol/B4: 6.28011	Sterimol/L: 17.8984

Surface and Volume Properties
Accessible surface: 559.863	Positive charged surface: 335.136	Negative charged surface: 224.727	Volume: 303.5
Hydrophobic surface: 541.072	Hydrophilic surface: 18.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02644257
PUBCHEM-ZINC00239593