MMsINC Database Search


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MMsINC code: MMs02474346

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1c2NCC(N(Cc2ccc1)CC=C(C)C)C

InChI:

InChI=1/C15H21N3O2/c1-11(2)7-8-17-10-13-5-4-6-14(18(19)20)15(13)16-9-12(17)3/h4-7,12,16H,8-10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.44 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -3.4761	SlogP: 3.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0959751	Sterimol/B1: 2.38922	Sterimol/B2: 2.51365	Sterimol/B3: 4.35701
Sterimol/B4: 8.56126	Sterimol/L: 14.3483

Surface and Volume Properties
Accessible surface: 496.259	Positive charged surface: 301.444	Negative charged surface: 194.815	Volume: 273.25
Hydrophobic surface: 369.348	Hydrophilic surface: 126.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02474347
NCID-ZINC05551566