MMsINC Database Search


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MMsINC code: MMs00059365

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(N1c2c(CCc3c1cccc3)cccc2)CN1CCN(CC1)C

InChI:

InChI=1/C21H25N3O/c1-22-12-14-23(15-13-22)16-21(25)24-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)24/h2-9H,10-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.254 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -3.46836	SlogP: 2.69724	Reactive groups: 0

Topological Properties
Globularity: 0.0948645	Sterimol/B1: 3.5051	Sterimol/B2: 4.36722	Sterimol/B3: 5.28338
Sterimol/B4: 6.82904	Sterimol/L: 15.3415

Surface and Volume Properties
Accessible surface: 584.497	Positive charged surface: 425.22	Negative charged surface: 159.277	Volume: 341.125
Hydrophobic surface: 562.547	Hydrophilic surface: 21.95

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

MMs00059366
ASINEX-ZINC00025353