MMsINC Database Search


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MMsINC code: MMs03186682

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

OC1(CC2N(C(C1)CC2)c1nc(ccn1)C)c1ccccc1

InChI:

InChI=1/C18H21N3O/c1-13-9-10-19-17(20-13)21-15-7-8-16(21)12-18(22,11-15)14-5-3-2-4-6-14/h2-6,9-10,15-16,22H,7-8,11-12H2,1H3/t15-,16+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=365.004 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.8004	SlogP: 3.11552	Reactive groups: 0

Topological Properties
Globularity: 0.19629	Sterimol/B1: 3.45176	Sterimol/B2: 4.01017	Sterimol/B3: 4.7017
Sterimol/B4: 5.01152	Sterimol/L: 13.4819

Surface and Volume Properties
Accessible surface: 509.306	Positive charged surface: 354.669	Negative charged surface: 154.638	Volume: 285.375
Hydrophobic surface: 448.839	Hydrophilic surface: 60.467

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.