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MMsINC code: MMs00881828

Type: Neutral
Formula: C₂₁H₃₀N₄O₃

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)CN1CCN(CC1)CCO)C

InChI:

InChI=1/C21H30N4O3/c1-22-7-6-18-17-4-2-3-5-19(17)25(20(18)21(22)28)15-16(27)14-24-10-8-23(9-11-24)12-13-26/h2-5,16,26-27H,6-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.136 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -1.48526	SlogP: 0.50657	Reactive groups: 0

Topological Properties
Globularity: 0.080877	Sterimol/B1: 2.1528	Sterimol/B2: 3.02916	Sterimol/B3: 4.2209
Sterimol/B4: 10.5464	Sterimol/L: 16.2905

Surface and Volume Properties
Accessible surface: 669.031	Positive charged surface: 539.374	Negative charged surface: 124.19	Volume: 384.75
Hydrophobic surface: 563.781	Hydrophilic surface: 105.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00881829
CHEMDIV-ZINC02497779