MMsINC Database Search


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MMsINC code: MMs00068094

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C1Nc2cc(C)c(cc2NC1CC(=O)NC1CCCCC1)C

InChI:

InChI=1/C18H25N3O2/c1-11-8-14-15(9-12(11)2)21-18(23)16(20-14)10-17(22)19-13-6-4-3-5-7-13/h8-9,13,16,20H,3-7,10H2,1-2H3,(H,19,22)(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4982 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -4.00574	SlogP: 2.87504	Reactive groups: 0

Topological Properties
Globularity: 0.06728	Sterimol/B1: 1.969	Sterimol/B2: 3.16305	Sterimol/B3: 4.00615
Sterimol/B4: 9.20386	Sterimol/L: 16.1594

Surface and Volume Properties
Accessible surface: 580.562	Positive charged surface: 407.454	Negative charged surface: 173.109	Volume: 317.625
Hydrophobic surface: 459.806	Hydrophilic surface: 120.756

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.