MMsINC Database Search


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MMsINC code: MMs02211549

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N\N=C(/C)\c1ccc(N(C)C)cc1)Cc1ccccc1

InChI:

InChI=1/C18H21N3O/c1-14(16-9-11-17(12-10-16)21(2)3)19-20-18(22)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,20,22)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.15 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.83319	SlogP: 2.83547	Reactive groups: 0

Topological Properties
Globularity: 0.0565708	Sterimol/B1: 2.02905	Sterimol/B2: 2.86091	Sterimol/B3: 4.37162
Sterimol/B4: 9.14045	Sterimol/L: 17.401

Surface and Volume Properties
Accessible surface: 587.164	Positive charged surface: 398.299	Negative charged surface: 188.864	Volume: 308.75
Hydrophobic surface: 533.478	Hydrophilic surface: 53.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.