MMsINC Database Search


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MMsINC code: MMs00129856

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C18H23N3O2/c1-12-7-3-6-10-16(12)19-17(22)11-21-18(23)15-9-5-4-8-14(15)13(2)20-21/h4-5,8-9,12,16H,3,6-7,10-11H2,1-2H3,(H,19,22)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5783 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.9383	SlogP: 2.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0688069	Sterimol/B1: 2.21296	Sterimol/B2: 3.39279	Sterimol/B3: 4.24814
Sterimol/B4: 7.3171	Sterimol/L: 16.5327

Surface and Volume Properties
Accessible surface: 578.464	Positive charged surface: 393.772	Negative charged surface: 184.692	Volume: 313.375
Hydrophobic surface: 474.668	Hydrophilic surface: 103.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.