MMsINC Database Search


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MMsINC code: MMs01062965

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCC=C

InChI:

InChI=1/C16H21N3O2/c1-4-7-17-15(20)11-5-6-12-13(9-11)19-16(21)14(18-12)8-10(2)3/h4-6,9-10,14,18H,1,7-8H2,2-3H3,(H,17,20)(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2899 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.73405	SlogP: 2.3811	Reactive groups: 0

Topological Properties
Globularity: 0.0589809	Sterimol/B1: 3.02791	Sterimol/B2: 3.74423	Sterimol/B3: 3.93917
Sterimol/B4: 5.92695	Sterimol/L: 16.7242

Surface and Volume Properties
Accessible surface: 553.336	Positive charged surface: 348.688	Negative charged surface: 204.648	Volume: 289.75
Hydrophobic surface: 325.335	Hydrophilic surface: 228.001

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.