MMsINC Database Search


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MMsINC code: MMs00271587

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c(c2cc(ccc2nc1N1CCCCC1)C)-c1ccccc1

InChI:

InChI=1/C20H21N3/c1-15-10-11-18-17(14-15)19(16-8-4-2-5-9-16)22-20(21-18)23-12-6-3-7-13-23/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.977 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -6.28682	SlogP: 4.59552	Reactive groups: 0

Topological Properties
Globularity: 0.0527534	Sterimol/B1: 3.07517	Sterimol/B2: 3.15798	Sterimol/B3: 3.24843
Sterimol/B4: 8.93549	Sterimol/L: 14.4952

Surface and Volume Properties
Accessible surface: 572.259	Positive charged surface: 385.729	Negative charged surface: 179.571	Volume: 312.25
Hydrophobic surface: 534.892	Hydrophilic surface: 37.367

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.